2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

C18H15ClF6N4O2 — CID 58304265

IUPAC2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESC[C@]1(c2cc(CC(=O)c3nn(CC(F)(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H15ClF6N4O2/c1-16(17(21,22)8-31-15(26)27-16)10-4-9(2-3-12(10)20)5-13(30)14-11(19)6-29(28-14)7-18(23,24)25/h2-4,6H,5,7-8H2,1H3,(H2,26,27)/t16-/m1/s1
InChIKeyRGWMJUHGTGSWTB-MRXNPFEDSA-N
MW468.79 g/mol
LogP3.86
Rot. Bonds5

About 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 58304265) has the molecular formula C18H15ClF6N4O2 and a molecular weight of 468.79 g/mol. Its IUPAC name is 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
PubChem CID58304265
Molecular FormulaC18H15ClF6N4O2
Molecular Weight468.79 g/mol
Exact Mass468.08
IUPAC Name2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESC[C@]1(c2cc(CC(=O)c3nn(CC(F)(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H15ClF6N4O2/c1-16(17(21,22)8-31-15(26)27-16)10-4-9(2-3-12(10)20)5-13(30)14-11(19)6-29(28-14)7-18(23,24)25/h2-4,6H,5,7-8H2,1H3,(H2,26,27)/t16-/m1/s1
InChIKeyRGWMJUHGTGSWTB-MRXNPFEDSA-N
XLogP3.86
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone with MolForge

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Related Compounds

2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-3-yl)ethanone
CID 58304177
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 58304284
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
N-[[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
CID 67252603
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58563096
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304201
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711
N-[3-[(4R,5R)-2-amino-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 66558934
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 58563093
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (CID 58304265) is 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is C[C@]1(c2cc(CC(=O)c3nn(CC(F)(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The InChIKey is RGWMJUHGTGSWTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15ClF6N4O2/c1-16(17(21,22)8-31-15(26)27-16)10-4-9(2-3-12(10)20)5-13(30)14-11(19)6-29(28-14)7-18(23,24)25/h2-4,6H,5,7-8H2,1H3,(H2,26,27)/t16-/m1/s1.
What are the key properties of 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 468.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 58304265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).